4-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide

C26H31FN8O — CID 73389215

About 4-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide

4-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide (PubChem CID 73389215) has the molecular formula C26H31FN8O and a molecular weight of 490.59 g/mol. Its IUPAC name is 4-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide
• PubChem CID: 73389215
• Molecular Formula: C26H31FN8O
• Molecular Weight: 490.59 g/mol
• Exact Mass: 490.26
• IUPAC Name: 4-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide
• SMILES: Cc1nn(C)cc1-c1cc2c(N3CCN(C(=O)N[C@@H](C)c4ccc(F)cc4)C(C)(C)C3)ncnc2[nH]1
• InChI: InChI=1S/C26H31FN8O/c1-16(18-6-8-19(27)9-7-18)30-25(36)35-11-10-34(14-26(35,3)4)24-20-12-22(31-23(20)28-15-29-24)21-13-33(5)32-17(21)2/h6-9,12-13,15-16H,10-11,14H2,1-5H3,(H,30,36)(H,28,29,31)/t16-/m0/s1
• InChIKey: UGEMCVDBUVXAHR-INIZCTEOSA-N
• XLogP: 4.18
• TPSA: 94.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.59
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide?

The IUPAC name of 4-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide (CID 73389215) is 4-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide.

What is the SMILES notation for 4-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide?

The canonical SMILES for 4-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide is Cc1nn(C)cc1-c1cc2c(N3CCN(C(=O)N[C@@H](C)c4ccc(F)cc4)C(C)(C)C3)ncnc2[nH]1.

What is the InChIKey of 4-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide?

The InChIKey is UGEMCVDBUVXAHR-INIZCTEOSA-N. The full InChI is InChI=1S/C26H31FN8O/c1-16(18-6-8-19(27)9-7-18)30-25(36)35-11-10-34(14-26(35,3)4)24-20-12-22(31-23(20)28-15-29-24)21-13-33(5)32-17(21)2/h6-9,12-13,15-16H,10-11,14H2,1-5H3,(H,30,36)(H,28,29,31)/t16-/m0/s1.

What are the key properties of 4-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide?

4-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide has a molecular weight of 490.59 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(1,3-dimethylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 73389215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).